#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:04:27 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236390 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/66/7236655.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7236655
loop_
_publ_author_name
'Wang, Fan'
'Zhuo, Hong-Yan'
'Han, Xiguang'
'Chen, Wen-Miao'
'Sun, Di'
_publ_section_title
;
 Foam-like CoO@N,S-codoped carbon composites derived from a
 well-designed N,S-rich Co-MOF for lithium-ion batteries
;
_journal_issue                   44
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              22964
_journal_paper_doi               10.1039/C7TA07971K
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C18 H16 Co N6 O5 S, H2 O'
_chemical_formula_sum            'C18 H18 Co N6 O6 S'
_chemical_formula_weight         505.37
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-09-04
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-09-04 deposited with the CCDC.
2017-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5854(16)
_cell_length_b                   12.2457(18)
_cell_length_c                   16.403(2)
_cell_measurement_reflns_used    3607
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.873
_cell_measurement_theta_min      2.543
_cell_volume                     2126.2(5)
_computing_cell_refinement       'SAINT V8.30C (?, 2016)'
_computing_data_reduction        'SAINT V8.30C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9476
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.543
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.927
_exptl_transmission_factor_min   0.892
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 1447 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.009(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3646
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0474P)²+0.0447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    0.913
_reflns_Friedel_fraction_max     0.936
_reflns_number_gt                3350
_reflns_number_total             3646
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ta07971k2.cif
_cod_data_source_block           p
_cod_database_code               7236655
_shelxl_version_number           2013-4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.928
_shelx_estimated_absorpt_t_min   0.894
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C8(H8), C11(H11), C12(H12), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Co1 Co 0.35909(4) 0.03224(4) 0.18513(3) 0.02388(16) Uani 1 1 d .
S1 S 0.36002(10) 0.27706(10) -0.06146(7) 0.0371(3) Uani 1 1 d .
O1 O 0.3756(3) 0.1574(3) 0.0969(2) 0.0355(7) Uani 1 1 d .
O1W O 0.1897(3) 0.1164(3) 0.2217(2) 0.0412(8) Uani 1 1 d .
H1WA H 0.2079 0.1794 0.2435 0.062 Uiso 1 1 d GR
H1WB H 0.1487 0.0779 0.2576 0.062 Uiso 1 1 d GR
O2 O 0.2754(3) 0.0088(2) 0.05780(18) 0.0316(7) Uani 1 1 d .
O3 O 0.3704(4) 0.4544(4) -0.1819(3) 0.0862(18) Uani 1 1 d .
O4 O 0.2094(3) 0.3954(2) -0.25945(18) 0.0343(7) Uani 1 1 d .
N1 N 0.4548(3) 0.0967(3) 0.2876(2) 0.0317(8) Uani 1 1 d .
N2 N 0.5310(3) 0.1922(3) 0.3901(2) 0.0309(8) Uani 1 1 d .
N3 N 0.4736(3) 0.3536(3) 0.4564(2) 0.0385(9) Uani 1 1 d .
N4 N 0.6081(3) 0.4415(4) 0.5535(3) 0.0426(10) Uani 1 1 d .
N5 N 0.8080(3) 0.3699(3) 0.5870(2) 0.0306(8) Uani 1 1 d .
N6 N 0.9806(3) 0.4355(3) 0.6446(2) 0.0287(8) Uani 1 1 d .
C1 C 0.3827(5) 0.2913(4) 0.2930(3) 0.0410(12) Uani 1 1 d .
H1A H 0.3061 0.2991 0.3238 0.062 Uiso 1 1 calc GR
H1B H 0.3626 0.2820 0.2364 0.062 Uiso 1 1 calc GR
H1C H 0.4337 0.3555 0.2998 0.062 Uiso 1 1 calc GR
C2 C 0.4543(4) 0.1932(4) 0.3230(3) 0.0291(9) Uani 1 1 d .
C3 C 0.5336(5) 0.0302(4) 0.3341(3) 0.0433(13) Uani 1 1 d .
H3 H 0.5503 -0.0430 0.3233 0.052 Uiso 1 1 calc R
C4 C 0.5816(5) 0.0870(4) 0.3964(3) 0.0425(12) Uani 1 1 d .
H4 H 0.6374 0.0617 0.4359 0.051 Uiso 1 1 calc R
C5 C 0.5613(4) 0.2784(4) 0.4449(3) 0.0310(10) Uani 1 1 d .
C6 C 0.6766(4) 0.2785(4) 0.4862(3) 0.0333(11) Uani 1 1 d .
H6 H 0.7378 0.2254 0.4771 0.040 Uiso 1 1 calc R
C7 C 0.6937(4) 0.3623(4) 0.5412(3) 0.0305(10) Uani 1 1 d .
C8 C 0.5036(5) 0.4325(4) 0.5097(3) 0.0466(13) Uani 1 1 d .
H8 H 0.4438 0.4874 0.5167 0.056 Uiso 1 1 calc R
C9 C 0.8427(6) 0.5739(5) 0.5794(7) 0.110(4) Uani 1 1 d .
H9A H 0.8042 0.5713 0.5265 0.165 Uiso 1 1 calc GR
H9B H 0.9173 0.6184 0.5772 0.165 Uiso 1 1 calc GR
H9C H 0.7843 0.6046 0.6178 0.165 Uiso 1 1 calc GR
C10 C 0.8773(4) 0.4615(4) 0.6054(4) 0.0398(12) Uani 1 1 d .
C11 C 0.8710(4) 0.2819(4) 0.6192(3) 0.0371(11) Uani 1 1 d .
H11 H 0.8461 0.2091 0.6171 0.045 Uiso 1 1 calc R
C12 C 0.9764(4) 0.3221(4) 0.6545(3) 0.0392(11) Uani 1 1 d .
H12 H 1.0371 0.2806 0.6813 0.047 Uiso 1 1 calc R
C13 C 0.3136(4) 0.1033(4) 0.0432(3) 0.0289(9) Uani 1 1 d .
C14 C 0.2879(4) 0.1558(4) -0.0367(2) 0.0282(9) Uani 1 1 d .
C15 C 0.2068(4) 0.1239(4) -0.0963(3) 0.0410(11) Uani 1 1 d .
H15 H 0.1613 0.0590 -0.0944 0.049 Uiso 1 1 calc R
C16 C 0.1983(5) 0.1980(4) -0.1604(3) 0.0417(12) Uani 1 1 d .
H16 H 0.1459 0.1883 -0.2054 0.050 Uiso 1 1 calc R
C17 C 0.2752(4) 0.2864(4) -0.1503(3) 0.0326(10) Uani 1 1 d .
C18 C 0.2867(4) 0.3867(4) -0.2007(3) 0.0409(12) Uani 1 1 d .
O2W O 0.5092(5) 0.3507(4) 0.1094(3) 0.0915(16) Uani 1 1 d .
H2WA H 0.4690 0.2907 0.1118 0.137 Uiso 1 1 d GR
H2WB H 0.5781 0.3450 0.1357 0.137 Uiso 1 1 d GR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1W 84.99(12) . . ?
O1 Co1 O2 59.86(11) . . y
O1 Co1 N1 103.50(13) . . y
O1 Co1 N6 96.93(13) . 3_644 y
O1W Co1 O2 89.51(12) . . ?
O1W Co1 N6 174.90(13) . 3_644 ?
O4 Co1 O1 158.38(12) 3_545 . y
O4 Co1 O1W 88.46(12) 3_545 . ?
O4 Co1 O2 99.58(12) 3_545 . y
O4 Co1 N1 97.07(14) 3_545 . y
O4 Co1 N6 88.07(12) 3_545 3_644 y
N1 Co1 O1W 89.96(13) . . ?
N1 Co1 O2 163.33(12) . . y
N1 Co1 N6 94.17(13) . 3_644 y
N6 Co1 O2 87.40(12) 3_644 . y
C17 S1 C14 91.5(2) . . ?
C13 O1 Co1 93.1(3) . . ?
C13 O2 Co1 86.2(3) . . ?
C18 O4 Co1 129.6(3) . 3_554 ?
C2 N1 Co1 133.2(3) . . ?
C2 N1 C3 106.6(4) . . ?
C3 N1 Co1 120.2(3) . . ?
C2 N2 C4 107.2(4) . . ?
C2 N2 C5 129.4(4) . . ?
C4 N2 C5 123.4(4) . . ?
C5 N3 C8 115.4(4) . . ?
C8 N4 C7 115.0(4) . . ?
C10 N5 C7 128.4(4) . . ?
C11 N5 C7 124.3(4) . . ?
C11 N5 C10 107.3(4) . . ?
C10 N6 Co1 132.1(3) . 3_655 ?
C10 N6 C12 105.8(4) . . ?
C12 N6 Co1 122.0(3) . 3_655 ?
N1 C2 N2 110.2(4) . . ?
N1 C2 C1 125.1(4) . . ?
N2 C2 C1 124.7(4) . . ?
C4 C3 N1 110.0(4) . . ?
C3 C4 N2 106.1(4) . . ?
N3 C5 N2 116.7(4) . . ?
N3 C5 C6 123.1(4) . . ?
C6 C5 N2 120.2(4) . . ?
C7 C6 C5 115.6(4) . . ?
N4 C7 N5 116.5(4) . . ?
N4 C7 C6 123.2(4) . . ?
C6 C7 N5 120.3(4) . . ?
N4 C8 N3 127.7(5) . . ?
N5 C10 C9 124.2(5) . . ?
N6 C10 N5 110.8(4) . . ?
N6 C10 C9 124.9(4) . . ?
C12 C11 N5 106.3(4) . . ?
C11 C12 N6 109.8(4) . . ?
O1 C13 C14 118.5(4) . . ?
O2 C13 O1 120.8(4) . . ?
O2 C13 C14 120.8(4) . . ?
C13 C14 S1 120.1(3) . . ?
C15 C14 S1 111.1(3) . . ?
C15 C14 C13 128.8(4) . . ?
C14 C15 C16 113.4(4) . . ?
C17 C16 C15 112.7(4) . . ?
C16 C17 S1 111.3(3) . . ?
C16 C17 C18 129.6(4) . . ?
C18 C17 S1 119.0(3) . . ?
O3 C18 O4 126.1(4) . . ?
O3 C18 C17 117.9(4) . . ?
O4 C18 C17 116.1(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.115(3) . y
Co1 O1W 2.153(3) . ?
Co1 O2 2.287(3) . y
Co1 O4 2.039(3) 3_545 y
Co1 N1 2.115(4) . y
Co1 N6 2.174(3) 3_644 y
S1 C14 1.718(4) . ?
S1 C17 1.716(4) . ?
O1 C13 1.283(5) . ?
O2 C13 1.249(5) . ?
O3 C18 1.252(6) . ?
O4 Co1 2.040(3) 3_554 y
O4 C18 1.268(5) . ?
N1 C2 1.316(6) . ?
N1 C3 1.393(6) . ?
N2 C2 1.367(6) . ?
N2 C4 1.398(6) . ?
N2 C5 1.424(5) . ?
N3 C5 1.321(6) . ?
N3 C8 1.342(6) . ?
N4 C7 1.342(6) . ?
N4 C8 1.324(6) . ?
N5 C7 1.427(5) . ?
N5 C10 1.374(6) . ?
N5 C11 1.373(6) . ?
N6 Co1 2.174(3) 3_655 y
N6 C10 1.308(6) . ?
N6 C12 1.399(6) . ?
C1 C2 1.504(6) . ?
C3 C4 1.337(7) . ?
C5 C6 1.395(6) . ?
C6 C7 1.380(6) . ?
C9 C10 1.487(8) . ?
C11 C12 1.350(6) . ?
C13 C14 1.484(6) . ?
C14 C15 1.358(7) . ?
C15 C16 1.392(7) . ?
C16 C17 1.365(6) . ?
C17 C18 1.486(6) . ?
